Protein–ligand pose and affinity prediction: Lessons from D3R Grand Challenge 3

Performance of HADDOCK and a simple contact-based protein–ligand binding affinity predictor in the D3R Grand Challenge 2

(2017) Zeynep Kurkcuoglu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies

(2017) Zied Gaieb et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Cathepsin S in the spinal microglia contributes to remifentanil-induced hyperalgesia in rats

(2017) L. Ye et al.   NEUROSCIENCE

D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

(2016) Symon Gathiaka et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The HADDOCK2.2 Web Server: User-Friendly Integrative Modeling of Biomolecular Complexes

(2016) G.C.P. van Zundert et al.   JOURNAL OF MOLECULAR BIOLOGY

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

(2015) Michael K. Gilson et al.   NUCLEIC ACIDS RESEARCH

HADDOCK2P2I: A Biophysical Model for Predicting the Binding Affinity of Protein–Protein Interaction Inhibitors

(2014) Panagiotis L. Kastritis et al.   Journal of Chemical Information and Modeling

fmcsR: mismatch tolerant maximum common substructure searching in R

(2013) Yan Wang et al.   BIOINFORMATICS

Architecture and Membrane Interactions of the EGF Receptor

(2013) Anton Arkhipov et al.   CELL

The ErbB/HER family of protein-tyrosine kinases and cancer

(2013) Robert Roskoski   PHARMACOLOGICAL RESEARCH

Collaboration gets the most out of software

(2013) Andrew Morin et al.   eLife

Diazinones as P2 replacements for pyrazole-based cathepsin S inhibitors

(2010) Michael K. Ameriks et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Thioether acetamides as P3 binding elements for tetrahydropyrido-pyrazole cathepsin S inhibitors

(2010) Danielle K. Wiener et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Recent Advances in the Design of Cathepsin S Inhibitors

(2010) John J. M. Wiener et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements

(2009) Michael K. Ameriks et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

ChemmineR: a compound mining framework for R

(2008) Y. Cao et al.   BIOINFORMATICS